tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate

C18H23N3O6 — CID 97173584

IUPACtert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-17(22)20-9-5-4-6-13(20)11-25-16-19-14-10-12(21(23)24)7-8-15(14)26-16/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyQTEHVMDTOBDCGX-ZDUSSCGKSA-N
MW377.40 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 97173584) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID97173584
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Nametert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-17(22)20-9-5-4-6-13(20)11-25-16-19-14-10-12(21(23)24)7-8-15(14)26-16/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m0/s1
InChIKeyQTEHVMDTOBDCGX-ZDUSSCGKSA-N
XLogP3.90
TPSA107.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97173629
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2S)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173355
tert-butyl (2R)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173354
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631579
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71647542
tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97167180
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate (CID 97173584) is tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is QTEHVMDTOBDCGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-18(2,3)27-17(22)20-9-5-4-6-13(20)11-25-16-19-14-10-12(21(23)24)7-8-15(14)26-16/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).